Jan-Robert Vogt^1*, Jan Wilhelm^2*, Huayna Terraschke^3*, Norbert Stock^3*, Anna-Sophia Hehn^1*

1 Institute of Physical Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 1, 24118 Kiel, Germany

2 Institute of Theoretical Physics, University of Regensburg, 93053 Regensburg, Germany

3 Institute of Inorganic Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany

* Corresponding authors emails: vogt@pctc.uni-kiel.de, Jan.Wilhelm@physik.uni-regensburg.de, hterraschke@ac.uni-kiel.de, stock@ac.uni-kiel.de, hehn@pctc.uni-kiel.de

DOI10.24435/materialscloud:rd-wm [version v1]

Publication date: Dec 09, 2024

How to cite this record

Jan-Robert Vogt, Jan Wilhelm, Huayna Terraschke, Norbert Stock, Anna-Sophia Hehn, Perturbative spin-orbit couplings for the simulation of extended framework materials, Materials Cloud Archive 2024.194 (2024), https://doi.org/10.24435/materialscloud:rd-wm

Description

A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies to take into account spin-orbit coupling. We present an efficient implementation of a perturbative spin-orbit coupling correction for the Tamm-Dancoff approximation of linear-response time-dependent density functional theory within a mixed Gaussian and plane waves framework relying on spin-orbit coupling corrected pseudopotentials. The implementation is validated for a benchmark set of small aromatic molecules, with mean errors in excitation energies and spin-orbit coupling matrix elements being in the range of 0.1 - 0.6 eV and 1.0 to 13.8 cm⁻¹ in comparison to density functional theory and density functional theory multi-reference configuration interaction reference results. Computational timings are given for a bismuth-containing metal-organic framework. The data in this record are supplementary data to the manuscript linked below.

Materials Cloud sections using this data

Files

File name	Size	Description
data_SOC.tar MD5md5:9f5376da56b91fbcfd2aa1d0fcbdf738	1.0 GiB	Provided are input and corresponding output files for CP2K computations.
README.txt MD5md5:bca6184216aacc4eb362b6d63e940e47	231 Bytes	Explanation of directories and file structuring in data_SOC.tar

License

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External references

Keywords

Spin-orbit coupling Time-dependent density functional theory Metal-organic frameworks